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Name WS22_acrolein
Extended ID WS22_acrolein_JrZhangDralBarbatti__DS_wqezpu0pw9io_0
Description Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Authors Max Pinheiro Jr
Shuang Zhang
Pavlo O. Dral
Mario Barbatti
DOI 10.60732/0f9d02a8

Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 acrolein." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (37.5%)
H (50.0%)
O (12.5%)
Number of Data Objects 120,000
Number of Configurations 120,000
Number of Atoms 960,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_wqezpu0pw9io_0
Files colabfitspec.json

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